Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer

2016 ◽  
Vol 657 ◽  
pp. 113-118 ◽  
Author(s):  
Rathawat Daengngern ◽  
Chanatkran Prommin ◽  
Thanyada Rungrotmongkol ◽  
Vinich Promarak ◽  
Peter Wolschann ◽  
...  
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Gas Phase ◽  
Theoretical Investigation ◽  
Intramolecular Proton Transfer

Excited state proton transfer in 2′-hydroxychalcone derivatives

2017 ◽  
Vol 19 (3) ◽  
pp. 2409-2416 ◽  
Author(s):  
Michael Dommett ◽  
Rachel Crespo-Otero
Keyword(s):  
Excited State ◽  
Solid State ◽  
Proton Transfer ◽  
Gas Phase ◽  
Theoretical Investigation ◽  
Excited State Proton Transfer

ESIPT-active solid-state emitters based on 2-hydroxychalcone are almost non-emissive in solution but emit in the deep red/NIR region when crystalline. A comprehensive theoretical investigation of the gas-phase excited state relaxation pathways in five 2-hydroxychalcone systems is presented, using a combination of static and non-adiabatic simulations.

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